2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile

C69H38N6S2 — CID 156680146

About 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile

2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile (PubChem CID 156680146) has the molecular formula C69H38N6S2 and a molecular weight of 1037.37 g/mol. Its IUPAC name is 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile.

Molecular Properties

• Compound Name: 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile
• PubChem CID: 156680146
• Molecular Formula: C69H38N6S2
• Molecular Weight: 1037.37 g/mol
• Exact Mass: 1036.40
• IUPAC Name: 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(sc3c2c([2H])c([2H])c2c4c([2H])c([2H])c([2H])c([2H])c4n(-c4c(-n5c6ccccc6c6ccccc65)c(C#N)c(-n5c6c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c6c6c([2H])c([2H])c7c(sc8c([2H])c([2H])c([2H])c([2H])c87)c65)c([N+]#[C-])c4-n4c5ccccc5c5ccccc54)c32)c1[2H]
• InChI: InChI=1S/C69H38N6S2/c1-39-31-36-58-51(37-39)48-33-35-50-46-23-9-16-30-60(46)77-69(50)65(48)74(58)62-52(38-70)63(72-53-24-10-3-17-40(53)41-18-4-11-25-54(41)72)67(66(61(62)71-2)73-55-26-12-5-19-42(55)43-20-6-13-27-56(43)73)75-57-28-14-7-21-44(57)47-32-34-49-45-22-8-15-29-59(45)76-68(49)64(47)75/h3-37H,1H3/i1D3,7D,8D,9D,14D,15D,16D,21D,22D,23D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D
• InChIKey: JFMYSSDTOKKMER-AVGRECFTSA-N
• XLogP: 19.54
• TPSA: 47.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.37
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

The IUPAC name of 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile (CID 156680146) is 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile.

What is the SMILES notation for 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

The canonical SMILES for 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile is [2H]c1c([2H])c([2H])c2c(sc3c2c([2H])c([2H])c2c4c([2H])c([2H])c([2H])c([2H])c4n(-c4c(-n5c6ccccc6c6ccccc65)c(C#N)c(-n5c6c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c6c6c([2H])c([2H])c7c(sc8c([2H])c([2H])c([2H])c([2H])c87)c65)c([N+]#[C-])c4-n4c5ccccc5c5ccccc54)c32)c1[2H].

What is the InChIKey of 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

The InChIKey is JFMYSSDTOKKMER-AVGRECFTSA-N. The full InChI is InChI=1S/C69H38N6S2/c1-39-31-36-58-51(37-39)48-33-35-50-46-23-9-16-30-60(46)77-69(50)65(48)74(58)62-52(38-70)63(72-53-24-10-3-17-40(53)41-18-4-11-25-54(41)72)67(66(61(62)71-2)73-55-26-12-5-19-42(55)43-20-6-13-27-56(43)73)75-57-28-14-7-21-44(57)47-32-34-49-45-22-8-15-29-59(45)76-68(49)64(47)75/h3-37H,1H3/i1D3,7D,8D,9D,14D,15D,16D,21D,22D,23D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D.

What are the key properties of 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile has a molecular weight of 1037.37 g/mol, XLogP of 19.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile is sourced from PubChem (CID 156680146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).